CXY LATTICE,NONEQUIV.ATOMS   8   64 Cmca                                       
MODE OF CALC=RELA unit=bohr                                                    
 29.649803 26.868126 24.203612 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.12943000 Y=0.40901000 Z=0.24965000
          MULT= 8          ISPLIT= 8
      -1: X=0.87057000 Y=0.59099000 Z=0.75035000
      -1: X=0.12943000 Y=0.90901000 Z=0.25035000
      -1: X=0.87057000 Y=0.09099000 Z=0.74965000
      -1: X=0.87057000 Y=0.40901000 Z=0.24965000
      -1: X=0.12943000 Y=0.59099000 Z=0.75035000
      -1: X=0.87057000 Y=0.90901000 Z=0.25035000
      -1: X=0.12943000 Y=0.09099000 Z=0.74965000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.12541000 Y=0.24296000 Z=0.00898000
          MULT= 8          ISPLIT= 8
      -2: X=0.87459000 Y=0.75704000 Z=0.99102000
      -2: X=0.12541000 Y=0.74296000 Z=0.49102000
      -2: X=0.87459000 Y=0.25704000 Z=0.50898000
      -2: X=0.87459000 Y=0.24296000 Z=0.00898000
      -2: X=0.12541000 Y=0.75704000 Z=0.99102000
      -2: X=0.87459000 Y=0.74296000 Z=0.49102000
      -2: X=0.12541000 Y=0.25704000 Z=0.50898000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.25000000 Y=0.15227000 Z=0.25000000
          MULT= 4          ISPLIT= 8
      -3: X=0.75000000 Y=0.84773000 Z=0.75000000
      -3: X=0.25000000 Y=0.65227000 Z=0.25000000
      -3: X=0.75000000 Y=0.34773000 Z=0.75000000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -4: X=0.00000000 Y=0.15300000 Z=0.26650000
          MULT= 4          ISPLIT= 8
      -4: X=0.00000000 Y=0.84700000 Z=0.73350000
      -4: X=0.00000000 Y=0.65300000 Z=0.23350000
      -4: X=0.00000000 Y=0.34700000 Z=0.76650000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -5: X=0.25378000 Y=0.00000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -5: X=0.74622000 Y=0.00000000 Z=0.00000000
      -5: X=0.25378000 Y=0.50000000 Z=0.50000000
      -5: X=0.74622000 Y=0.50000000 Z=0.50000000
I          NPT=  781  R0=.000010000 RMT= 2.50000     Z:  53.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -6: X=0.10692000 Y=0.06390000 Z=0.10990000
          MULT= 8          ISPLIT= 8
      -6: X=0.89308000 Y=0.93610000 Z=0.89010000
      -6: X=0.10692000 Y=0.56390000 Z=0.39010000
      -6: X=0.89308000 Y=0.43610000 Z=0.60990000
      -6: X=0.89308000 Y=0.06390000 Z=0.10990000
      -6: X=0.10692000 Y=0.93610000 Z=0.89010000
      -6: X=0.89308000 Y=0.56390000 Z=0.39010000
      -6: X=0.10692000 Y=0.43610000 Z=0.60990000
Zr         NPT=  781  R0=.000010000 RMT= 2.35        Z:  40.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.00000000 Y=0.36570000 Z=0.40280000
          MULT= 4          ISPLIT= 8
      -7: X=0.00000000 Y=0.63430000 Z=0.59720000
      -7: X=0.00000000 Y=0.86570000 Z=0.09720000
      -7: X=0.00000000 Y=0.13430000 Z=0.90280000
Zr         NPT=  781  R0=.000010000 RMT= 2.35        Z:  40.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -8: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -8: X=0.00000000 Y=0.50000000 Z=0.50000000
C          NPT=  781  R0=.000100000 RMT= 1.93        Z:   6.00000              
LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000